tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C16H22BrNO2 — CID 58277873

IUPACtert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-8-6-13-5-4-12(11-17)10-14(13)7-9-18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyZGERKFKYESJACP-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58277873) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58277873
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-8-6-13-5-4-12(11-17)10-14(13)7-9-18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyZGERKFKYESJACP-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58277873) is tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2CC1.
What is the InChIKey of tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is ZGERKFKYESJACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-8-6-13-5-4-12(11-17)10-14(13)7-9-18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58277873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).